>compound 3'-Dephosphocoenzyme A_3'-Dephosphocoenzyme A
#instrument UPLC Q-Tof Premier, Waters
>formula C21H35N7O13P2S
#smiles SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
#RECORD LC-ESI-QTOF_train_data/PR100529.txt;LC-ESI-QTOF_train_data/PR100528.txt;LC-ESI-QTOF_train_data/PR100094.txt;LC-ESI-QTOF_train_data/PR100095.txt
>charge -1
>ionization [M-H]-
>parentmass 686.14107

>collision 30
78.9599 1357.0
96.9698 318.1
272.9574 508.0
339.0795 2108.0
346.0568 1163.0
357.0902 647.8
408.0121 1255.0
419.0459 1529.0
686.1411 1068.0

>collision 5-60
78.9601 1226.0
339.0802 843.3
419.0465 445.0
686.1411 3574.0

>collision 5-60
261.1315 5.814
688.1567 72.56

>collision 30
261.1269 4.604
687.8365 2.073
687.9192 2.958
687.9815 3.485
688.1567 22.91

